Structure of PDB 4d30 Chain B Binding Site BS05

Receptor Information
>4d30 Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDEG8
InChIInChI=1S/C17H20N6/c1(3-15-4-2-8-19-13-15)7-18-9-5-16-6-10-21-17(22-16)23-12-11-20-14-23/h2,4,6,8,10-14,18H,1,3,5,7,9H2
InChIKeyXOWPXRYZDHLBEA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cnc1)CCCNCCc2ccnc(n2)n3ccnc3
CACTVS 3.385C(CNCCc1ccnc(n1)n2ccnc2)Cc3cccnc3
ACDLabs 12.01n1ccc(nc1n2ccnc2)CCNCCCc3cccnc3
FormulaC17 H20 N6
NameN-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine;
N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl)propan-1-amine
ChEMBLCHEMBL3547100
DrugBank
ZINCZINC000263621229
PDB chain4d30 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d30 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution1.962 Å
Binding residue
(original residue number in PDB)		Q478 P565 V567
Binding residue
(residue number reindexed from 1)		Q171 P258 V260
Annotation score1
Binding affinityMOAD: Ki=0.054uM
BindingDB: Ki=54.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4d30, PDBe:4d30, PDBj:4d30
PDBsum4d30
PubMed25489882
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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